N-[3-(3-methylphenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 835250
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)ncsc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cscn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O2S/c1-16-5-2-6-17(11-16)18-7-3-9-20(12-18)25-22(27)19-8-4-10-26(13-19)23(28)21-14-29-15-24-21/h2-3,5-7,9,11-12,14-15,19H,4,8,10,13H2,1H3,(H,25,27)
• InChIKey: CGMQVNOGRZIXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1398478
• LogD (pH = 7.4): 4.1398478
• Log P: 4.139848
• 摩尔折射率: 116.4488 cm^3
• 极化性: 44.765663 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4